Find similar molecules using Sequence BLAST algorithm
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ChemBlast
bin
data
lib
README.md
format.sh
search.sh

README.md

ChemBLAST

BLASTing Chemical Library Similarity Search

Usage

a) Format input database sh format.sh data/database.txt

b) Similarity Search sh search.sh data/database.txt "CC@HC(O)=O" 2

References:

    1) Baldi P. and Benz RW. BLASTing small molecules—statistics and extreme statistics of chemical similarity scores: Bioinformatics. Jul 1, 2008; 24(13): i357–i365.
    2) Altschul SF, et al. Gapped blast and psiblast: a new generation of protein database search programs. Nucleic Acids Res. 1997;25:3389–3402.